Cyhalothrin_gamma_CONF130_gas

Title:	Cyhalothrin_gamma_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456104
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF130_gas
Cl	-3.523709	3.960322	-2.886365
F	-4.179469	5.146161	-0.203697
F	-2.472070	6.118877	-1.069443
F	-2.224771	4.856622	0.655676
O	1.820005	0.451066	-1.590044
O	0.762983	1.743895	-0.103856
O	1.024344	-3.774341	0.878868
N	4.960234	-0.428334	-2.152981
C	-1.678607	0.183790	-1.374319
C	-1.727630	1.583062	-1.924238
C	-0.427955	0.799820	-1.970341
C	-1.783001	-0.073974	0.109341
C	-2.335047	-0.893561	-2.204673
C	-1.922507	2.759834	-1.071719
C	0.734247	1.089062	-1.108279
C	-2.674672	3.806974	-1.391796
C	2.932063	0.371262	-0.713025
C	-2.885852	4.989270	-0.493865
C	2.671987	-0.597298	0.419491
C	4.056787	-0.078133	-1.536376
C	2.004732	-1.784874	0.160382
C	3.100863	-0.298610	1.703004
C	1.744428	-2.667979	1.198571
C	2.854595	-1.198333	2.727955
C	2.172931	-2.380610	2.490298
C	1.118528	-4.895356	1.659997
C	-0.039582	-5.392298	2.234958
C	2.332474	-5.547866	1.827923
C	0.017889	-6.560202	2.982033
C	2.378187	-6.708361	2.583943
C	1.224317	-7.218604	3.162899
H	-2.192719	1.663798	-2.899593
H	-0.154937	0.429689	-2.951672
H	-1.320904	-1.031579	0.355817
H	-1.311141	0.681126	0.731237
H	-2.834160	-0.129747	0.395654
H	-3.396469	-0.967536	-1.963351
H	-2.251626	-0.697872	-3.274047
H	-1.879231	-1.865058	-2.007063
H	-1.427654	2.784035	-0.111548
H	3.182594	1.356375	-0.305427
H	1.674717	-2.037649	-0.839597
H	3.610917	0.633761	1.906947
H	3.179653	-0.968963	3.733729
H	1.971098	-3.062802	3.305331
H	-0.976369	-4.870494	2.089420
H	3.230108	-5.156188	1.366226
H	-0.886634	-6.952675	3.427314
H	3.322083	-7.220937	2.713629
H	1.266020	-8.127380	3.747800

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.725722
F2	C18	1.335012
F3	C18	1.333611
F4	C18	1.332692
O5	C15	1.348335
O5	C17	1.418522
O6	C15	1.199374
O7	C23	1.358222
O7	C26	1.369565
N8	C20	1.148503
C9	C12	1.509499
C9	C13	1.510327
C9	C10	1.504253
C9	C11	1.516201
C10	C14	1.466137
C10	C11	1.518140
C10	H32	1.083579
C11	C15	1.475644
C11	H33	1.083765
C12	H34	1.091463
C12	H36	1.090881
C12	H35	1.086086
C13	H39	1.091157
C13	H38	1.090327
C13	H37	1.091020
C14	C16	1.328421
C14	H40	1.080460
C16	C18	1.499567
C17	H41	1.095148
C17	C20	1.464536
C17	C19	1.512726
C19	C21	1.386616
C19	C22	1.385841
C21	C23	1.387613
C21	H42	1.082942
C22	H43	1.082157
C22	C24	1.385884
C23	C25	1.390954
C24	H44	1.081598
C24	C25	1.385253
C25	H45	1.081851
C26	C28	1.388392
C26	C27	1.385190
C27	C29	1.387596
C27	H46	1.082142
C28	H47	1.082738
C28	C30	1.385787
C29	H48	1.081884
C29	C31	1.386245
C30	H49	1.081893
C30	C31	1.388148
C31	H50	1.081537

Total SCF energy

	Value	Units
Total Energy	-1928.16300535	Eh
Nuclear Repulsion	3108.11174291	Eh
Electronic Energy	-5036.27474826	Eh
One Electron Energy	-8822.96494318	Eh
Two Electron Energy	3786.69019492	Eh
Potential Energy	-3849.83614556	Eh
Kinetic Energy	1921.67314021	Eh
Virial Ratio	2.00337720
Dispersion correction	-0.025678979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.57326	-16.17664	-0.60338
y	-53.94851	52.15951	-1.78900
z	14.29987	-13.26089	1.03899
μ [Debye]			5.47761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16300535	Eh
Final Single Point Energy	-1928.18868433
Nuclear Repulsion	3108.11174291	Eh
Dispersion correction	-0.025678979	Eh

Report data

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